[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate

C18H31NO2 — CID 23328231

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CN1CCCCCC1)C2
InChIInChI=1S/C18H31NO2/c1-17(2)14-8-9-18(17,3)15(12-14)21-16(20)13-19-10-6-4-5-7-11-19/h14-15H,4-13H2,1-3H3/t14-,15+,18-/m1/s1
InChIKeySLDMLDVVHRLHBB-RVKKMQEKSA-N
MW293.45 g/mol
LogP3.62
Rot. Bonds3

About [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate (PubChem CID 23328231) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate
PubChem CID23328231
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CN1CCCCCC1)C2
InChIInChI=1S/C18H31NO2/c1-17(2)14-8-9-18(17,3)15(12-14)21-16(20)13-19-10-6-4-5-7-11-19/h14-15H,4-13H2,1-3H3/t14-,15+,18-/m1/s1
InChIKeySLDMLDVVHRLHBB-RVKKMQEKSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate with MolForge

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-morpholin-4-ylacetate
CID 4689531
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-piperidin-1-ylpropanoate;hydrochloride
CID 153408941
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
CID 114458340
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-methylcyclohexane-1-carboxylate
CID 106827870
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
CID 112723698
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate (CID 23328231) is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CN1CCCCCC1)C2.
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate?
The InChIKey is SLDMLDVVHRLHBB-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H31NO2/c1-17(2)14-8-9-18(17,3)15(12-14)21-16(20)13-19-10-6-4-5-7-11-19/h14-15H,4-13H2,1-3H3/t14-,15+,18-/m1/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate?
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate has a molecular weight of 293.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate is sourced from PubChem (CID 23328231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).